Coarse nonlinear dynamics and metastability of filling-emptying transitions: 
water in carbon nanotubes

Sriraman, Saravanapriyan; Kevrekidis, Ioannis G.; Hummer, Gerhard

doi:10.1103/PhysRevLett.95.130603

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Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes

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Sriraman, S., Kevrekidis, I. G., & Hummer, G. (2005). Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes. Physical Review Letters, 95(13): 130603. doi:10.1103/PhysRevLett.95.130603.

Cite as: https://hdl.handle.net/21.11116/0000-0008-D747-6

Abstract

Using a coarse-grained molecular dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling or emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise to tubes that are empty, water-filled, or fluctuate between these two long-lived metastable states. The corresponding coarse-grained free-energy surfaces and their hysteretic parameter dependence are explored by linking MD to continuum fixed point and bifurcation algorithms. The results are validated through equilibrium MD simulations.